(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

C27H27F2NO5 — CID 71462758

IUPAC(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C27H27F2NO5/c1-32-23-10-7-17-18(13-22(23)31)21(30-14-15-5-8-19(28)20(29)11-15)9-6-16-12-24(33-2)26(34-3)27(35-4)25(16)17/h5,7-8,10-13,21,30H,6,9,14H2,1-4H3/t21-/m0/s1
InChIKeyIFOXSWFIQSMQKJ-NRFANRHFSA-N
MW483.51 g/mol
LogP4.80
Rot. Bonds7

About (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 71462758) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID71462758
Molecular FormulaC27H27F2NO5
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C27H27F2NO5/c1-32-23-10-7-17-18(13-22(23)31)21(30-14-15-5-8-19(28)20(29)11-15)9-6-16-12-24(33-2)26(34-3)27(35-4)25(16)17/h5,7-8,10-13,21,30H,6,9,14H2,1-4H3/t21-/m0/s1
InChIKeyIFOXSWFIQSMQKJ-NRFANRHFSA-N
XLogP4.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413737
2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413735
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 71462758) is (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(F)c(F)c1)CC2.
What is the InChIKey of (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is IFOXSWFIQSMQKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F2NO5/c1-32-23-10-7-17-18(13-22(23)31)21(30-14-15-5-8-19(28)20(29)11-15)9-6-16-12-24(33-2)26(34-3)27(35-4)25(16)17/h5,7-8,10-13,21,30H,6,9,14H2,1-4H3/t21-/m0/s1.
What are the key properties of (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 483.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 71462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).