(E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

C37H42ClF2N7O3 — CID 172596290

About (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

(E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (PubChem CID 172596290) has the molecular formula C37H42ClF2N7O3 and a molecular weight of 706.24 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• PubChem CID: 172596290
• Molecular Formula: C37H42ClF2N7O3
• Molecular Weight: 706.24 g/mol
• Exact Mass: 705.30
• IUPAC Name: (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(OCOC)cc3ccc(F)c(CC)c23)=Cc2nc(Cl)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C37H42ClF2N7O3/c1-8-23-27(39)12-11-21-15-22(50-19-49-7)16-25(30(21)23)26-17-28-31(24(9-2)34(26)43-20(3)4)35(45-37(38)44-28)47-14-10-13-42-29(18-47)32(40)33(41)36(48)46(5)6/h9,11-12,15-17,20H,8,10,13-14,18-19,41H2,1-7H3/b24-9-,33-32+,43-34+
• InChIKey: KQMVVFFYZDGFGT-HJOVZHOCSA-N
• XLogP: 6.65
• TPSA: 118.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.24
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The IUPAC name of (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (CID 172596290) is (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The canonical SMILES for (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)C)\C(c2cc(OCOC)cc3ccc(F)c(CC)c23)=Cc2nc(Cl)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1.

What is the InChIKey of (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The InChIKey is KQMVVFFYZDGFGT-HJOVZHOCSA-N. The full InChI is InChI=1S/C37H42ClF2N7O3/c1-8-23-27(39)12-11-21-15-22(50-19-49-7)16-25(30(21)23)26-17-28-31(24(9-2)34(26)43-20(3)4)35(45-37(38)44-28)47-14-10-13-42-29(18-47)32(40)33(41)36(48)46(5)6/h9,11-12,15-17,20H,8,10,13-14,18-19,41H2,1-7H3/b24-9-,33-32+,43-34+.

What are the key properties of (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

(E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide has a molecular weight of 706.24 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).