(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one

C43H52ClFN4O5 — CID 137496060

IUPAC(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](CO)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1cccc(OCCCN2CCC(F)CC2)c1C
InChIInChI=1S/C43H52ClFN4O5/c1-29-32(8-5-10-37(29)38-11-6-12-40(30(38)2)52-19-7-16-49-17-13-35(45)14-18-49)28-54-42-22-41-33(21-39(42)44)25-48-36(26-50)9-3-4-15-47-43(51)34-20-31(27-53-41)23-46-24-34/h5-6,8,10-12,20-24,35-36,48,50H,3-4,7,9,13-19,25-28H2,1-2H3,(H,47,51)/t36-/m0/s1
InChIKeyZTDWYBLKBRVVKA-BHVANESWSA-N
MW759.36 g/mol
LogP7.74
Rot. Bonds10

About (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one

(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one (PubChem CID 137496060) has the molecular formula C43H52ClFN4O5 and a molecular weight of 759.36 g/mol. Its IUPAC name is (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one.

Molecular Properties

Compound Name(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one
PubChem CID137496060
Molecular FormulaC43H52ClFN4O5
Molecular Weight759.36 g/mol
Exact Mass758.36
IUPAC Name(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](CO)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1cccc(OCCCN2CCC(F)CC2)c1C
InChIInChI=1S/C43H52ClFN4O5/c1-29-32(8-5-10-37(29)38-11-6-12-40(30(38)2)52-19-7-16-49-17-13-35(45)14-18-49)28-54-42-22-41-33(21-39(42)44)25-48-36(26-50)9-3-4-15-47-43(51)34-20-31(27-53-41)23-46-24-34/h5-6,8,10-12,20-24,35-36,48,50H,3-4,7,9,13-19,25-28H2,1-2H3,(H,47,51)/t36-/m0/s1
InChIKeyZTDWYBLKBRVVKA-BHVANESWSA-N
XLogP7.74
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.36
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 168285553
5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 134165077
5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 134165080
5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 134165082
(12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
CID 137487027
(12S)-7-chloro-6-[[3-(2-fluorophenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
CID 137496144
(12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
CID 137496221
(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
CID 137496236
(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 138616467
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616510
5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616529
(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 138616548

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one?
The IUPAC name of (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one (CID 137496060) is (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one.
What is the SMILES notation for (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one?
The canonical SMILES for (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one is Cc1c(COc2cc3c(cc2Cl)CN[C@H](CO)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1cccc(OCCCN2CCC(F)CC2)c1C.
What is the InChIKey of (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one?
The InChIKey is ZTDWYBLKBRVVKA-BHVANESWSA-N. The full InChI is InChI=1S/C43H52ClFN4O5/c1-29-32(8-5-10-37(29)38-11-6-12-40(30(38)2)52-19-7-16-49-17-13-35(45)14-18-49)28-54-42-22-41-33(21-39(42)44)25-48-36(26-50)9-3-4-15-47-43(51)34-20-31(27-53-41)23-46-24-34/h5-6,8,10-12,20-24,35-36,48,50H,3-4,7,9,13-19,25-28H2,1-2H3,(H,47,51)/t36-/m0/s1.
What are the key properties of (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one?
(12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one has a molecular weight of 759.36 g/mol, XLogP of 7.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-[[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-12-(hydroxymethyl)-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaen-18-one is sourced from PubChem (CID 137496060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).