tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

About tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175744417) has the molecular formula C31H31Cl2FN4O4 and a molecular weight of 613.52 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name	tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID	175744417
Molecular Formula	C31H31Cl2FN4O4
Molecular Weight	613.52 g/mol
Exact Mass	612.17
IUPAC Name	tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES	COCOc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2ccccc2c1
InChI	InChI=1S/C31H31Cl2FN4O4/c1-31(2,3)42-30(39)38-18-9-10-19(38)15-37(14-18)28-23-13-24(32)25(26(34)27(23)35-29(33)36-28)22-12-20(41-16-40-4)11-17-7-5-6-8-21(17)22/h5-8,11-13,18-19H,9-10,14-16H2,1-4H3/t18-,19+
InChIKey	XBNACEBNGYIZJS-KDURUIRLSA-N
XLogP	7.47
TPSA	77.02 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175744417) is tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2ccccc2c1.

What is the InChIKey of tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XBNACEBNGYIZJS-KDURUIRLSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O4/c1-31(2,3)42-30(39)38-18-9-10-19(38)15-37(14-18)28-23-13-24(32)25(26(34)27(23)35-29(33)36-28)22-12-20(41-16-40-4)11-17-7-5-6-8-21(17)22/h5-8,11-13,18-19H,9-10,14-16H2,1-4H3/t18-,19+.

What are the key properties of tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 613.52 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).