(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

C31H39FN8O5 — CID 169410511

IUPAC(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H39FN8O5/c1-19-8-9-24-16-23(19)6-4-14-33-26(42)18-39(17-20(2)34-31(45)28(21(3)41)35-30(24)44)27(43)7-5-15-40-37-29(36-38-40)22-10-12-25(32)13-11-22/h8-13,16,20-21,28,41H,4-7,14-15,17-18H2,1-3H3,(H,33,42)(H,34,45)(H,35,44)/t20-,21-,28+/m1/s1
InChIKeyOYINUPGOHHFQGR-CJYOKPGZSA-N
MW622.70 g/mol
LogP1.14
Rot. Bonds6

About (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (PubChem CID 169410511) has the molecular formula C31H39FN8O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.

Molecular Properties

Compound Name(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
PubChem CID169410511
Molecular FormulaC31H39FN8O5
Molecular Weight622.70 g/mol
Exact Mass622.30
IUPAC Name(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H39FN8O5/c1-19-8-9-24-16-23(19)6-4-14-33-26(42)18-39(17-20(2)34-31(45)28(21(3)41)35-30(24)44)27(43)7-5-15-40-37-29(36-38-40)22-10-12-25(32)13-11-22/h8-13,16,20-21,28,41H,4-7,14-15,17-18H2,1-3H3,(H,33,42)(H,34,45)(H,35,44)/t20-,21-,28+/m1/s1
InChIKeyOYINUPGOHHFQGR-CJYOKPGZSA-N
XLogP1.14
TPSA171.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.70
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The IUPAC name of (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (CID 169410511) is (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.
What is the SMILES notation for (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The canonical SMILES for (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is Cc1ccc2cc1CCCNC(=O)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The InChIKey is OYINUPGOHHFQGR-CJYOKPGZSA-N. The full InChI is InChI=1S/C31H39FN8O5/c1-19-8-9-24-16-23(19)6-4-14-33-26(42)18-39(17-20(2)34-31(45)28(21(3)41)35-30(24)44)27(43)7-5-15-40-37-29(36-38-40)22-10-12-25(32)13-11-22/h8-13,16,20-21,28,41H,4-7,14-15,17-18H2,1-3H3,(H,33,42)(H,34,45)(H,35,44)/t20-,21-,28+/m1/s1.
What are the key properties of (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
(4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione has a molecular weight of 622.70 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is sourced from PubChem (CID 169410511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).