6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

About 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 139397060) has the molecular formula C29H31ClFN3O and a molecular weight of 492.04 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name	6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID	139397060
Molecular Formula	C29H31ClFN3O
Molecular Weight	492.04 g/mol
Exact Mass	491.21
IUPAC Name	6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILES	Nc1ccc2c(c1)CCCC(c1cncc(Cl)c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChI	InChI=1S/C29H31ClFN3O/c30-23-15-22(17-33-18-23)27-4-1-3-21-16-24(32)7-10-28(21)29(27)20-5-8-25(9-6-20)35-26-11-14-34(19-26)13-2-12-31/h5-10,15-18,26H,1-4,11-14,19,32H2
InChIKey	DZODWONNSVLXPA-UHFFFAOYSA-N
XLogP	6.43
TPSA	51.38 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.04
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 139397060) is 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The canonical SMILES for 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Nc1ccc2c(c1)CCCC(c1cncc(Cl)c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The InChIKey is DZODWONNSVLXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O/c30-23-15-22(17-33-18-23)27-4-1-3-21-16-24(32)7-10-28(21)29(27)20-5-8-25(9-6-20)35-26-11-14-34(19-26)13-2-12-31/h5-10,15-18,26H,1-4,11-14,19,32H2.

What are the key properties of 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 492.04 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-3-pyridinyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 139397060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).