(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C33H34FN5O3 — CID 163217826

IUPAC(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OC[C@H]2Cc1ccccc1
InChIInChI=1S/C33H34FN5O3/c1-37-27-20-35-26-18-25(34)29(23-11-12-28(36-19-23)41-16-8-15-38-13-6-3-7-14-38)32-30(26)31(27)39(33(37)40)24(21-42-32)17-22-9-4-2-5-10-22/h2,4-5,9-12,18-20,24H,3,6-8,13-17,21H2,1H3/t24-/m1/s1
InChIKeyYOYAKIABVZCITE-XMMPIXPASA-N
MW567.67 g/mol
LogP5.52
Rot. Bonds8

About (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 163217826) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID163217826
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OC[C@H]2Cc1ccccc1
InChIInChI=1S/C33H34FN5O3/c1-37-27-20-35-26-18-25(34)29(23-11-12-28(36-19-23)41-16-8-15-38-13-6-3-7-14-38)32-30(26)31(27)39(33(37)40)24(21-42-32)17-22-9-4-2-5-10-22/h2,4-5,9-12,18-20,24H,3,6-8,13-17,21H2,1H3/t24-/m1/s1
InChIKeyYOYAKIABVZCITE-XMMPIXPASA-N
XLogP5.52
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Related Compounds

Azd-0156
CID 118502708
Azd-1390
CID 126689157
M-4076
CID 122599280
8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118498683
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118498727
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118498935
8-[6-(3-Dimethylaminopropoxy)pyridin-3-yl]-1-(cis-3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118499887
8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-1-(3-hydroxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118500050
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118500097
8-[6-[3-(Dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118500108
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118502895
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118502919

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 163217826) is (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is Cn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OC[C@H]2Cc1ccccc1.
What is the InChIKey of (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is YOYAKIABVZCITE-XMMPIXPASA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-37-27-20-35-26-18-25(34)29(23-11-12-28(36-19-23)41-16-8-15-38-13-6-3-7-14-38)32-30(26)31(27)39(33(37)40)24(21-42-32)17-22-9-4-2-5-10-22/h2,4-5,9-12,18-20,24H,3,6-8,13-17,21H2,1H3/t24-/m1/s1.
What are the key properties of (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
(5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 567.67 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 163217826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).