2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone

C28H26N2OS — CID 92880370

IUPAC2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
SMILESO=C(Cc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2OS/c31-26(18-20-10-3-1-4-11-20)30-19-23-22-14-7-8-16-25(22)32-28(23)29-17-9-15-24(29)27(30)21-12-5-2-6-13-21/h1-6,9-13,15,17,27H,7-8,14,16,18-19H2/t27-/m1/s1
InChIKeyYXMWMFXKLRFJGT-HHHXNRCGSA-N
MW438.60 g/mol
LogP6.09
Rot. Bonds3

About 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone

2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone (PubChem CID 92880370) has the molecular formula C28H26N2OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
PubChem CID92880370
Molecular FormulaC28H26N2OS
Molecular Weight438.60 g/mol
Exact Mass438.18
IUPAC Name2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
SMILESO=C(Cc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2OS/c31-26(18-20-10-3-1-4-11-20)30-19-23-22-14-7-8-16-25(22)32-28(23)29-17-9-15-24(29)27(30)21-12-5-2-6-13-21/h1-6,9-13,15,17,27H,7-8,14,16,18-19H2/t27-/m1/s1
InChIKeyYXMWMFXKLRFJGT-HHHXNRCGSA-N
XLogP6.09
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone with MolForge

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Related Compounds

1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone
CID 92880358
2-methyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]propan-1-one
CID 92880364
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678
(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749621
N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340418
(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873311
(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724656
ethyl 2-[4-[[(7R)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate
CID 98220577
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948031

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone (CID 92880370) is 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone is O=C(Cc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone?
The InChIKey is YXMWMFXKLRFJGT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26N2OS/c31-26(18-20-10-3-1-4-11-20)30-19-23-22-14-7-8-16-25(22)32-28(23)29-17-9-15-24(29)27(30)21-12-5-2-6-13-21/h1-6,9-13,15,17,27H,7-8,14,16,18-19H2/t27-/m1/s1.
What are the key properties of 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone?
2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone has a molecular weight of 438.60 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone is sourced from PubChem (CID 92880370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).