(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one

C34H41FN4O3 — CID 67441984

IUPAC(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
SMILESCc1cc2cc(n1)NC/C=C/COc1cc(ccc1F)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O
InChIInChI=1S/C34H41FN4O3/c1-22-16-24-19-31(38-22)36-14-5-6-15-42-30-18-23(10-11-27(30)35)17-28(39-32(24)41)29(40)21-37-34(12-13-34)26-9-7-8-25(20-26)33(2,3)4/h5-11,16,18-20,28-29,37,40H,12-15,17,21H2,1-4H3,(H,36,38)(H,39,41)/b6-5+/t28-,29+/m0/s1
InChIKeyPYMOGPKJVLVBLX-DFLMFACWSA-N
MW572.73 g/mol
LogP5.17
Rot. Bonds5

About (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one

(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one (PubChem CID 67441984) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one.

Molecular Properties

Compound Name(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
PubChem CID67441984
Molecular FormulaC34H41FN4O3
Molecular Weight572.73 g/mol
Exact Mass572.32
IUPAC Name(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
SMILESCc1cc2cc(n1)NC/C=C/COc1cc(ccc1F)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O
InChIInChI=1S/C34H41FN4O3/c1-22-16-24-19-31(38-22)36-14-5-6-15-42-30-18-23(10-11-27(30)35)17-28(39-32(24)41)29(40)21-37-34(12-13-34)26-9-7-8-25(20-26)33(2,3)4/h5-11,16,18-20,28-29,37,40H,12-15,17,21H2,1-4H3,(H,36,38)(H,39,41)/b6-5+/t28-,29+/m0/s1
InChIKeyPYMOGPKJVLVBLX-DFLMFACWSA-N
XLogP5.17
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one with MolForge

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Related Compounds

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224554
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
CID 46190732
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46191766
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225198
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225154
(4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225203
(4S,13Z)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 87402218
6-(1,3-Dihydroxypropan-2-ylamino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799767
(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
CID 68846371
(S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-18-methoxy-15-methyl-3,15,17-triaza-tricyclo[14.3.1.1*6,10*]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224459
(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 87740971
(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 87741735

Frequently Asked Questions

What is the IUPAC name of (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one?
The IUPAC name of (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one (CID 67441984) is (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one.
What is the SMILES notation for (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one?
The canonical SMILES for (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one is Cc1cc2cc(n1)NC/C=C/COc1cc(ccc1F)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O.
What is the InChIKey of (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one?
The InChIKey is PYMOGPKJVLVBLX-DFLMFACWSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-22-16-24-19-31(38-22)36-14-5-6-15-42-30-18-23(10-11-27(30)35)17-28(39-32(24)41)29(40)21-37-34(12-13-34)26-9-7-8-25(20-26)33(2,3)4/h5-11,16,18-20,28-29,37,40H,12-15,17,21H2,1-4H3,(H,36,38)(H,39,41)/b6-5+/t28-,29+/m0/s1.
What are the key properties of (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one?
(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one has a molecular weight of 572.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one is sourced from PubChem (CID 67441984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).