(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol

C30H30BrClN2O3 — CID 127029785

IUPAC(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@]1(O)c2cc(Cl)ccc2OCC[C@@H]1CN(C)C
InChIInChI=1S/C30H30BrClN2O3/c1-34(2)18-21-13-14-37-27-12-10-23(32)17-25(27)30(21,35)28(19-7-5-4-6-8-19)24-16-20-15-22(31)9-11-26(20)33-29(24)36-3/h4-12,15-17,21,28,35H,13-14,18H2,1-3H3/t21-,28+,30+/m1/s1
InChIKeyHBALBFQEHBSAIP-OIIXIQNDSA-N
MW581.94 g/mol
LogP6.64
Rot. Bonds6

About (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol

(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol (PubChem CID 127029785) has the molecular formula C30H30BrClN2O3 and a molecular weight of 581.94 g/mol. Its IUPAC name is (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol
PubChem CID127029785
Molecular FormulaC30H30BrClN2O3
Molecular Weight581.94 g/mol
Exact Mass580.11
IUPAC Name(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@]1(O)c2cc(Cl)ccc2OCC[C@@H]1CN(C)C
InChIInChI=1S/C30H30BrClN2O3/c1-34(2)18-21-13-14-37-27-12-10-23(32)17-25(27)30(21,35)28(19-7-5-4-6-8-19)24-16-20-15-22(31)9-11-26(20)33-29(24)36-3/h4-12,15-17,21,28,35H,13-14,18H2,1-3H3/t21-,28+,30+/m1/s1
InChIKeyHBALBFQEHBSAIP-OIIXIQNDSA-N
XLogP6.64
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.94
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol?
The IUPAC name of (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol (CID 127029785) is (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol.
What is the SMILES notation for (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol?
The canonical SMILES for (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol is COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@]1(O)c2cc(Cl)ccc2OCC[C@@H]1CN(C)C.
What is the InChIKey of (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol?
The InChIKey is HBALBFQEHBSAIP-OIIXIQNDSA-N. The full InChI is InChI=1S/C30H30BrClN2O3/c1-34(2)18-21-13-14-37-27-12-10-23(32)17-25(27)30(21,35)28(19-7-5-4-6-8-19)24-16-20-15-22(31)9-11-26(20)33-29(24)36-3/h4-12,15-17,21,28,35H,13-14,18H2,1-3H3/t21-,28+,30+/m1/s1.
What are the key properties of (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol?
(4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol has a molecular weight of 581.94 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-chloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-ol is sourced from PubChem (CID 127029785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).