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

C30H39FN4O4 — CID 56926893

IUPAC(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIInChI=1S/C30H39FN4O4/c1-19-18-39-26-9-5-4-7-22(26)8-6-16-32-29(37)25(17-21-10-14-24(31)15-11-21)34-28(36)20(2)35(3)30(38)27(33-19)23-12-13-23/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19?,20-,25-,27+/m1/s1
InChIKeySBGLLABFHQIDCY-XWMYMNJZSA-N
MW538.66 g/mol
LogP2.60
Rot. Bonds3

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

(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 56926893) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID56926893
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Name(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIInChI=1S/C30H39FN4O4/c1-19-18-39-26-9-5-4-7-22(26)8-6-16-32-29(37)25(17-21-10-14-24(31)15-11-21)34-28(36)20(2)35(3)30(38)27(33-19)23-12-13-23/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19?,20-,25-,27+/m1/s1
InChIKeySBGLLABFHQIDCY-XWMYMNJZSA-N
XLogP2.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-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 (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 56926893) is (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-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 (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1.
What is the InChIKey of (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is SBGLLABFHQIDCY-XWMYMNJZSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-19-18-39-26-9-5-4-7-22(26)8-6-16-32-29(37)25(17-21-10-14-24(31)15-11-21)34-28(36)20(2)35(3)30(38)27(33-19)23-12-13-23/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19?,20-,25-,27+/m1/s1.
What are the key properties of (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-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 538.66 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-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 56926893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).