4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

About 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 175961417) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name	4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
PubChem CID	175961417
Molecular Formula	C30H31ClFN5O2
Molecular Weight	548.06 g/mol
Exact Mass	547.22
IUPAC Name	4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILES	Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCCN4CCC4)nc3c2F)c2ccccc2c1
InChI	InChI=1S/C30H31ClFN5O2/c31-25-15-24-28(27(32)26(25)23-14-21(38)13-18-5-1-2-6-22(18)23)34-30(39-12-4-11-36-9-3-10-36)35-29(24)37-16-19-7-8-20(17-37)33-19/h1-2,5-6,13-15,19-20,33,38H,3-4,7-12,16-17H2/t19-,20+
InChIKey	AXJKEHWLLLDHKL-BGYRXZFFSA-N
XLogP	5.36
TPSA	73.75 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 175961417) is 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCCN4CCC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is AXJKEHWLLLDHKL-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c31-25-15-24-28(27(32)26(25)23-14-21(38)13-18-5-1-2-6-22(18)23)34-30(39-12-4-11-36-9-3-10-36)35-29(24)37-16-19-7-8-20(17-37)33-19/h1-2,5-6,13-15,19-20,33,38H,3-4,7-12,16-17H2/t19-,20+.

What are the key properties of 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 548.06 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175961417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).