(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone

C42H50FN5O7 — CID 133077247

IUPAC(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)N2CCC(Oc3ccccc3F)CC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H50FN5O7/c1-28-39(51)47(2)30(26-29-12-4-3-5-13-29)27-54-35-16-8-6-14-32(35)38(50)45-34(18-19-37(49)46-42(41(53)44-28)22-10-11-23-42)40(52)48-24-20-31(21-25-48)55-36-17-9-7-15-33(36)43/h3-9,12-17,28,30-31,34H,10-11,18-27H2,1-2H3,(H,44,53)(H,45,50)(H,46,49)/t28-,30-,34-/m0/s1
InChIKeyDDFXNQXSEWXJCJ-BVRIVJPRSA-N
MW755.89 g/mol
LogP4.17
Rot. Bonds5

About (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone

(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone (PubChem CID 133077247) has the molecular formula C42H50FN5O7 and a molecular weight of 755.89 g/mol. Its IUPAC name is (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone.

Molecular Properties

Compound Name(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
PubChem CID133077247
Molecular FormulaC42H50FN5O7
Molecular Weight755.89 g/mol
Exact Mass755.37
IUPAC Name(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)N2CCC(Oc3ccccc3F)CC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H50FN5O7/c1-28-39(51)47(2)30(26-29-12-4-3-5-13-29)27-54-35-16-8-6-14-32(35)38(50)45-34(18-19-37(49)46-42(41(53)44-28)22-10-11-23-42)40(52)48-24-20-31(21-25-48)55-36-17-9-7-15-33(36)43/h3-9,12-17,28,30-31,34H,10-11,18-27H2,1-2H3,(H,44,53)(H,45,50)(H,46,49)/t28-,30-,34-/m0/s1
InChIKeyDDFXNQXSEWXJCJ-BVRIVJPRSA-N
XLogP4.17
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.89
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone with MolForge

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Related Compounds

(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075651
(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075092
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362
(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076705
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(4S,7S,17S)-4-benzyl-5,7,13-trimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133075132
(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074382
(4S,12S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxospiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076795
(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133076726
(4S,7R,14S)-4-methyl-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclopentane]-14-carboxamide
CID 133076708
(4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078724

Frequently Asked Questions

What is the IUPAC name of (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone?
The IUPAC name of (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone (CID 133077247) is (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone.
What is the SMILES notation for (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone?
The canonical SMILES for (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone is C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)N2CCC(Oc3ccccc3F)CC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone?
The InChIKey is DDFXNQXSEWXJCJ-BVRIVJPRSA-N. The full InChI is InChI=1S/C42H50FN5O7/c1-28-39(51)47(2)30(26-29-12-4-3-5-13-29)27-54-35-16-8-6-14-32(35)38(50)45-34(18-19-37(49)46-42(41(53)44-28)22-10-11-23-42)40(52)48-24-20-31(21-25-48)55-36-17-9-7-15-33(36)43/h3-9,12-17,28,30-31,34H,10-11,18-27H2,1-2H3,(H,44,53)(H,45,50)(H,46,49)/t28-,30-,34-/m0/s1.
What are the key properties of (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone?
(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone has a molecular weight of 755.89 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone is sourced from PubChem (CID 133077247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).