(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H41FN4O4 — CID 11541143

IUPAC(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-5-9-25-30(38)35(4)21(3)28(36)34-26(18-22-13-15-24(31)16-14-22)29(37)32-17-8-11-23-10-6-7-12-27(23)39-20(2)19-33-25/h6-7,10,12-16,20-21,25-26,33H,5,8-9,11,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,25+,26-/m1/s1
InChIKeyQSWZCBJMPATZGX-YTFNCPKPSA-N
MW540.68 g/mol
LogP2.99
Rot. Bonds4

About (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11541143) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11541143
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-5-9-25-30(38)35(4)21(3)28(36)34-26(18-22-13-15-24(31)16-14-22)29(37)32-17-8-11-23-10-6-7-12-27(23)39-20(2)19-33-25/h6-7,10,12-16,20-21,25-26,33H,5,8-9,11,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,25+,26-/m1/s1
InChIKeyQSWZCBJMPATZGX-YTFNCPKPSA-N
XLogP2.99
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11541143) is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is QSWZCBJMPATZGX-YTFNCPKPSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-5-9-25-30(38)35(4)21(3)28(36)34-26(18-22-13-15-24(31)16-14-22)29(37)32-17-8-11-23-10-6-7-12-27(23)39-20(2)19-33-25/h6-7,10,12-16,20-21,25-26,33H,5,8-9,11,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,25+,26-/m1/s1.
What are the key properties of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 540.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).