N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide (PubChem CID 76663329) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide.

Molecular Properties

Compound Name	N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
PubChem CID	76663329
Molecular Formula	C28H29ClFN5O3
Molecular Weight	538.02 g/mol
Exact Mass	537.19
IUPAC Name	N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
SMILES	O=C(C=CCN1CC2CCC(C1)O2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
InChI	InChI=1S/C28H29ClFN5O3/c29-22-10-18(5-8-23(22)30)33-28-21-11-25(26(37-15-17-3-4-17)12-24(21)31-16-32-28)34-27(36)2-1-9-35-13-19-6-7-20(14-35)38-19/h1-2,5,8,10-12,16-17,19-20H,3-4,6-7,9,13-15H2,(H,34,36)(H,31,32,33)
InChIKey	MVMNVQNJDZDZMG-UHFFFAOYSA-N
XLogP	5.31
TPSA	88.61 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide (CID 76663329) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide is O=C(C=CCN1CC2CCC(C1)O2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide?

The InChIKey is MVMNVQNJDZDZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c29-22-10-18(5-8-23(22)30)33-28-21-11-25(26(37-15-17-3-4-17)12-24(21)31-16-32-28)34-27(36)2-1-9-35-13-19-6-7-20(14-35)38-19/h1-2,5,8,10-12,16-17,19-20H,3-4,6-7,9,13-15H2,(H,34,36)(H,31,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide has a molecular weight of 538.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide is sourced from PubChem (CID 76663329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).