(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

C35H42FN7O3 — CID 171462373

IUPAC(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
SMILESCO[C@@H]1CCN(C(=O)c2cc3nc(-c4cc5ccc6nc5n4CCCCC[C@@H]4C[C@H]4C(=O)N[C@@H]6C)n(C4CC4)c3cc2F)C[C@@H]1N
InChIInChI=1S/C35H42FN7O3/c1-19-27-10-7-21-15-30(42(32(21)39-27)12-5-3-4-6-20-14-23(20)34(44)38-19)33-40-28-16-24(25(36)17-29(28)43(33)22-8-9-22)35(45)41-13-11-31(46-2)26(37)18-41/h7,10,15-17,19-20,22-23,26,31H,3-6,8-9,11-14,18,37H2,1-2H3,(H,38,44)/t19-,20-,23-,26+,31-/m1/s1
InChIKeyJPBVLNJXRQJEHJ-LVPNRIOYSA-N
MW627.77 g/mol
LogP5.10
Rot. Bonds4

About (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

(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 (PubChem CID 171462373) has the molecular formula C35H42FN7O3 and a molecular weight of 627.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171462373
Molecular FormulaC35H42FN7O3
Molecular Weight627.77 g/mol
Exact Mass627.33
IUPAC Name(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
SMILESCO[C@@H]1CCN(C(=O)c2cc3nc(-c4cc5ccc6nc5n4CCCCC[C@@H]4C[C@H]4C(=O)N[C@@H]6C)n(C4CC4)c3cc2F)C[C@@H]1N
InChIInChI=1S/C35H42FN7O3/c1-19-27-10-7-21-15-30(42(32(21)39-27)12-5-3-4-6-20-14-23(20)34(44)38-19)33-40-28-16-24(25(36)17-29(28)43(33)22-8-9-22)35(45)41-13-11-31(46-2)26(37)18-41/h7,10,15-17,19-20,22-23,26,31H,3-6,8-9,11-14,18,37H2,1-2H3,(H,38,44)/t19-,20-,23-,26+,31-/m1/s1
InChIKeyJPBVLNJXRQJEHJ-LVPNRIOYSA-N
XLogP5.10
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CCN(C(=O)c2cc3nc(-c4cc5ccc6nc5n4CCCCC[C@@H]4C[C@H]4C(=O)N[C@@H]6C)n(C4CC4)c3cc2F)C[C@@H]1N.
What is the InChIKey of (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?
The InChIKey is JPBVLNJXRQJEHJ-LVPNRIOYSA-N. The full InChI is InChI=1S/C35H42FN7O3/c1-19-27-10-7-21-15-30(42(32(21)39-27)12-5-3-4-6-20-14-23(20)34(44)38-19)33-40-28-16-24(25(36)17-29(28)43(33)22-8-9-22)35(45)41-13-11-31(46-2)26(37)18-41/h7,10,15-17,19-20,22-23,26,31H,3-6,8-9,11-14,18,37H2,1-2H3,(H,38,44)/t19-,20-,23-,26+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.77 g/mol, XLogP of 5.10, 4 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]-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 is sourced from PubChem (CID 171462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).