17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

C39H43FN8O2 — CID 166634455

IUPAC17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
SMILESCc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O
InChIInChI=1S/C39H43FN8O2/c1-21-7-13-28-32(42-21)6-4-3-5-15-46-34(19-24-9-14-31(44-36(24)46)22(2)43-38(28)49)37-45-33-18-25(17-29(40)35(33)48(37)26-11-12-26)39(50)47-20-30(41)23-8-10-27(47)16-23/h7,9,13-14,17-19,22-23,26-27,30H,3-6,8,10-12,15-16,20,41H2,1-2H3,(H,43,49)/t22?,23-,27+,30+/m1/s1
InChIKeyDEXCMYZIMLJRHD-MLUOZVFJSA-N
MW674.83 g/mol
LogP6.40
Rot. Bonds3

About 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (PubChem CID 166634455) has the molecular formula C39H43FN8O2 and a molecular weight of 674.83 g/mol. Its IUPAC name is 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.

Molecular Properties

Compound Name17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
PubChem CID166634455
Molecular FormulaC39H43FN8O2
Molecular Weight674.83 g/mol
Exact Mass674.35
IUPAC Name17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
SMILESCc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O
InChIInChI=1S/C39H43FN8O2/c1-21-7-13-28-32(42-21)6-4-3-5-15-46-34(19-24-9-14-31(44-36(24)46)22(2)43-38(28)49)37-45-33-18-25(17-29(40)35(33)48(37)26-11-12-26)39(50)47-20-30(41)23-8-10-27(47)16-23/h7,9,13-14,17-19,22-23,26-27,30H,3-6,8,10-12,15-16,20,41H2,1-2H3,(H,43,49)/t22?,23-,27+,30+/m1/s1
InChIKeyDEXCMYZIMLJRHD-MLUOZVFJSA-N
XLogP6.40
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?
The IUPAC name of 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (CID 166634455) is 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.
What is the SMILES notation for 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?
The canonical SMILES for 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is Cc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O.
What is the InChIKey of 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?
The InChIKey is DEXCMYZIMLJRHD-MLUOZVFJSA-N. The full InChI is InChI=1S/C39H43FN8O2/c1-21-7-13-28-32(42-21)6-4-3-5-15-46-34(19-24-9-14-31(44-36(24)46)22(2)43-38(28)49)37-45-33-18-25(17-29(40)35(33)48(37)26-11-12-26)39(50)47-20-30(41)23-8-10-27(47)16-23/h7,9,13-14,17-19,22-23,26-27,30H,3-6,8,10-12,15-16,20,41H2,1-2H3,(H,43,49)/t22?,23-,27+,30+/m1/s1.
What are the key properties of 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?
17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one has a molecular weight of 674.83 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2,8-dimethyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is sourced from PubChem (CID 166634455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).