(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C33H40FN7O3 — CID 171462468

IUPAC(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCO[C@@H]1CCN(C(=O)c2cc(F)c3c(c2)nc(-c2cc4ccc5nc4n2CCCCC[C@@H]2C[C@H]2C(=O)N[C@@H]5C)n3C)C[C@@H]1N
InChIInChI=1S/C33H40FN7O3/c1-18-25-9-8-20-16-27(41(30(20)37-25)11-6-4-5-7-19-13-22(19)32(42)36-18)31-38-26-15-21(14-23(34)29(26)39(31)2)33(43)40-12-10-28(44-3)24(35)17-40/h8-9,14-16,18-19,22,24,28H,4-7,10-13,17,35H2,1-3H3,(H,36,42)/t18-,19-,22-,24+,28-/m1/s1
InChIKeyGYXFTFFQCNRJOA-KBCVOSTGSA-N
MW601.73 g/mol
LogP4.30
Rot. Bonds3

About (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462468) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

Compound Name(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
PubChem CID171462468
Molecular FormulaC33H40FN7O3
Molecular Weight601.73 g/mol
Exact Mass601.32
IUPAC Name(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCO[C@@H]1CCN(C(=O)c2cc(F)c3c(c2)nc(-c2cc4ccc5nc4n2CCCCC[C@@H]2C[C@H]2C(=O)N[C@@H]5C)n3C)C[C@@H]1N
InChIInChI=1S/C33H40FN7O3/c1-18-25-9-8-20-16-27(41(30(20)37-25)11-6-4-5-7-19-13-22(19)32(42)36-18)31-38-26-15-21(14-23(34)29(26)39(31)2)33(43)40-12-10-28(44-3)24(35)17-40/h8-9,14-16,18-19,22,24,28H,4-7,10-13,17,35H2,1-3H3,(H,36,42)/t18-,19-,22-,24+,28-/m1/s1
InChIKeyGYXFTFFQCNRJOA-KBCVOSTGSA-N
XLogP4.30
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one with MolForge

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Related Compounds

(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462820
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-1-cyclopropyl-6-fluorobenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462373
(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462033
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462614
(2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one
CID 171462111
(2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462654
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
methyl 1-(difluoromethyl)-6-fluoro-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]benzimidazole-5-carboxylate
CID 166524594

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The IUPAC name of (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462468) is (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.
What is the SMILES notation for (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The canonical SMILES for (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is CO[C@@H]1CCN(C(=O)c2cc(F)c3c(c2)nc(-c2cc4ccc5nc4n2CCCCC[C@@H]2C[C@H]2C(=O)N[C@@H]5C)n3C)C[C@@H]1N.
What is the InChIKey of (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The InChIKey is GYXFTFFQCNRJOA-KBCVOSTGSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-18-25-9-8-20-16-27(41(30(20)37-25)11-6-4-5-7-19-13-22(19)32(42)36-18)31-38-26-15-21(14-23(34)29(26)39(31)2)33(43)40-12-10-28(44-3)24(35)17-40/h8-9,14-16,18-19,22,24,28H,4-7,10-13,17,35H2,1-3H3,(H,36,42)/t18-,19-,22-,24+,28-/m1/s1.
What are the key properties of (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 601.73 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).