(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C31H37FN8O4 — CID 169412481

IUPAC(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C31H37FN8O4/c1-19(2)25-17-39(30(43)22-11-9-21(10-12-22)28-35-37-38(3)36-28)18-27(41)33-14-4-6-20-8-13-24(32)23(16-20)31(44)40-15-5-7-26(40)29(42)34-25/h8-13,16,19,25-26H,4-7,14-15,17-18H2,1-3H3,(H,33,41)(H,34,42)/t25-,26-/m0/s1
InChIKeyHHRBJXIWDPNUHM-UIOOFZCWSA-N
MW604.69 g/mol
LogP1.97
Rot. Bonds3

About (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169412481) has the molecular formula C31H37FN8O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169412481
Molecular FormulaC31H37FN8O4
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C31H37FN8O4/c1-19(2)25-17-39(30(43)22-11-9-21(10-12-22)28-35-37-38(3)36-28)18-27(41)33-14-4-6-20-8-13-24(32)23(16-20)31(44)40-15-5-7-26(40)29(42)34-25/h8-13,16,19,25-26H,4-7,14-15,17-18H2,1-3H3,(H,33,41)(H,34,42)/t25-,26-/m0/s1
InChIKeyHHRBJXIWDPNUHM-UIOOFZCWSA-N
XLogP1.97
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169412481) is (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is HHRBJXIWDPNUHM-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H37FN8O4/c1-19(2)25-17-39(30(43)22-11-9-21(10-12-22)28-35-37-38(3)36-28)18-27(41)33-14-4-6-20-8-13-24(32)23(16-20)31(44)40-15-5-7-26(40)29(42)34-25/h8-13,16,19,25-26H,4-7,14-15,17-18H2,1-3H3,(H,33,41)(H,34,42)/t25-,26-/m0/s1.
What are the key properties of (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 604.69 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-22-fluoro-12-[4-(2-methyltetrazol-5-yl)benzoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169412481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).