3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C29H30FN5O3 — CID 177039250

IUPAC3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCc1cnc(F)c(-c2[nH]c3ncc4c(c3c2-c2ccc(OCC(C)O)cc2)n(C2CCCC2)c(=O)n4C)c1
InChIInChI=1S/C29H30FN5O3/c1-16-12-21(27(30)31-13-16)25-23(18-8-10-20(11-9-18)38-15-17(2)36)24-26-22(14-32-28(24)33-25)34(3)29(37)35(26)19-6-4-5-7-19/h8-14,17,19,36H,4-7,15H2,1-3H3,(H,32,33)
InChIKeyWOICSMQDOWONFJ-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.27
Rot. Bonds6

About 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 177039250) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID177039250
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCc1cnc(F)c(-c2[nH]c3ncc4c(c3c2-c2ccc(OCC(C)O)cc2)n(C2CCCC2)c(=O)n4C)c1
InChIInChI=1S/C29H30FN5O3/c1-16-12-21(27(30)31-13-16)25-23(18-8-10-20(11-9-18)38-15-17(2)36)24-26-22(14-32-28(24)33-25)34(3)29(37)35(26)19-6-4-5-7-19/h8-14,17,19,36H,4-7,15H2,1-3H3,(H,32,33)
InChIKeyWOICSMQDOWONFJ-UHFFFAOYSA-N
XLogP5.27
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
CID 177039198
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502
N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
methyl N-[(1R,3R)-3-[12-[4-[(2-aminoacetyl)amino]phenyl]-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 177039357
methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066337
(10S)-6-fluoro-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one
CID 177039260
(10S)-22-(3-fluoro-1-methylpyrazol-4-yl)-6-hydroxy-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one;methyl carbamate
CID 177039346
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 167085382
N-[(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-11,17-dimethyl-16-oxo-6,9-dioxa-15,17,20,22-tetrazahexacyclo[13.8.2.22,5.110,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaen-11-yl]cyclopropanecarboxamide
CID 177039204
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 177039250) is 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is Cc1cnc(F)c(-c2[nH]c3ncc4c(c3c2-c2ccc(OCC(C)O)cc2)n(C2CCCC2)c(=O)n4C)c1.
What is the InChIKey of 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is WOICSMQDOWONFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-16-12-21(27(30)31-13-16)25-23(18-8-10-20(11-9-18)38-15-17(2)36)24-26-22(14-32-28(24)33-25)34(3)29(37)35(26)19-6-4-5-7-19/h8-14,17,19,36H,4-7,15H2,1-3H3,(H,32,33).
What are the key properties of 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 515.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 177039250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).