(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine

C24H20ClF2N3O2 — CID 71059566

IUPAC(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
SMILESNC1=N[C@@]2(CC(c3ccccc3)Oc3ccc(-c4cncc(Cl)c4)cc32)C(F)(F)COC1
InChIInChI=1S/C24H20ClF2N3O2/c25-18-8-17(11-29-12-18)16-6-7-20-19(9-16)23(24(26,27)14-31-13-22(28)30-23)10-21(32-20)15-4-2-1-3-5-15/h1-9,11-12,21H,10,13-14H2,(H2,28,30)/t21?,23-/m1/s1
InChIKeyXCYHTTBEKBBTRX-JFGZAKSSSA-N
MW455.89 g/mol
LogP5.14
Rot. Bonds2

About (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine

(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine (PubChem CID 71059566) has the molecular formula C24H20ClF2N3O2 and a molecular weight of 455.89 g/mol. Its IUPAC name is (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine.

Molecular Properties

Compound Name(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
PubChem CID71059566
Molecular FormulaC24H20ClF2N3O2
Molecular Weight455.89 g/mol
Exact Mass455.12
IUPAC Name(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
SMILESNC1=N[C@@]2(CC(c3ccccc3)Oc3ccc(-c4cncc(Cl)c4)cc32)C(F)(F)COC1
InChIInChI=1S/C24H20ClF2N3O2/c25-18-8-17(11-29-12-18)16-6-7-20-19(9-16)23(24(26,27)14-31-13-22(28)30-23)10-21(32-20)15-4-2-1-3-5-15/h1-9,11-12,21H,10,13-14H2,(H2,28,30)/t21?,23-/m1/s1
InChIKeyXCYHTTBEKBBTRX-JFGZAKSSSA-N
XLogP5.14
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine?
The IUPAC name of (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine (CID 71059566) is (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine.
What is the SMILES notation for (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine?
The canonical SMILES for (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine is NC1=N[C@@]2(CC(c3ccccc3)Oc3ccc(-c4cncc(Cl)c4)cc32)C(F)(F)COC1.
What is the InChIKey of (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine?
The InChIKey is XCYHTTBEKBBTRX-JFGZAKSSSA-N. The full InChI is InChI=1S/C24H20ClF2N3O2/c25-18-8-17(11-29-12-18)16-6-7-20-19(9-16)23(24(26,27)14-31-13-22(28)30-23)10-21(32-20)15-4-2-1-3-5-15/h1-9,11-12,21H,10,13-14H2,(H2,28,30)/t21?,23-/m1/s1.
What are the key properties of (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine?
(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine has a molecular weight of 455.89 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine is sourced from PubChem (CID 71059566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).