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

C30H41FN4O4 — CID 134137257

IUPAC(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,21+,25+,27-/m0/s1
InChIKeyOPCSZBKNRPRCRX-QIDJRYDTSA-N
MW540.68 g/mol
LogP2.85
Rot. Bonds4

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

(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 134137257) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID134137257
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,21+,25+,27-/m0/s1
InChIKeyOPCSZBKNRPRCRX-QIDJRYDTSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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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Related Compounds

(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 52935065
(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162263515
(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969784
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11421532
(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 70934676
(6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 134151758
(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
CID 67950326

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 134137257) is (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is OPCSZBKNRPRCRX-QIDJRYDTSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,21+,25+,27-/m0/s1.
What are the key properties of (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-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 134137257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).