4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol (PubChem CID 170397328) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name	4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol
PubChem CID	170397328
Molecular Formula	C34H36F3N5O3
Molecular Weight	619.69 g/mol
Exact Mass	619.28
IUPAC Name	4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol
SMILES	Oc1cc2ccccc2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCCCN4C5CCCC4COC5)nc3c2F)c1F
InChI	InChI=1S/C34H36F3N5O3/c35-26-14-25-32(31(37)29(26)28-24-8-2-1-5-19(24)13-27(43)30(28)36)39-34(40-33(25)41-15-20-9-10-21(16-41)38-20)45-12-4-11-42-22-6-3-7-23(42)18-44-17-22/h1-2,5,8,13-14,20-23,38,43H,3-4,6-7,9-12,15-18H2
InChIKey	ZRUNEUHXGZILRL-UHFFFAOYSA-N
XLogP	5.54
TPSA	82.98 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol (CID 170397328) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol is Oc1cc2ccccc2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCCCN4C5CCCC4COC5)nc3c2F)c1F.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol?

The InChIKey is ZRUNEUHXGZILRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c35-26-14-25-32(31(37)29(26)28-24-8-2-1-5-19(24)13-27(43)30(28)36)39-34(40-33(25)41-15-20-9-10-21(16-41)38-20)45-12-4-11-42-22-6-3-7-23(42)18-44-17-22/h1-2,5,8,13-14,20-23,38,43H,3-4,6-7,9-12,15-18H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol has a molecular weight of 619.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol is sourced from PubChem (CID 170397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).