7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione

C53H31Cl2F2N7O5 — CID 170772688

IUPAC7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3ccnc(Cc4ncc(-n5c(=O)[nH]c6cc(-c7cc(OC(F)F)ccc7Cl)ccc6c5=O)c5ccccc45)c3)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C53H31Cl2F2N7O5/c54-41-17-14-33(69-51(56)57)24-40(41)28-12-15-38-44(21-28)61-53(68)64(50(38)66)47-27-60-43(36-8-3-4-9-37(36)47)23-32-20-29(18-19-59-32)35-10-5-11-42(55)48(35)30-13-16-39-45(22-30)62-52(67)63(49(39)65)46-26-58-25-31-6-1-2-7-34(31)46/h1-22,24-27,51H,23H2,(H,61,68)(H,62,67)
InChIKeyLSNMHGIVTDLNJJ-UHFFFAOYSA-N
MW954.78 g/mol
LogP10.66
Rot. Bonds9

About 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione

7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione (PubChem CID 170772688) has the molecular formula C53H31Cl2F2N7O5 and a molecular weight of 954.78 g/mol. Its IUPAC name is 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione
PubChem CID170772688
Molecular FormulaC53H31Cl2F2N7O5
Molecular Weight954.78 g/mol
Exact Mass953.17
IUPAC Name7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3ccnc(Cc4ncc(-n5c(=O)[nH]c6cc(-c7cc(OC(F)F)ccc7Cl)ccc6c5=O)c5ccccc45)c3)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C53H31Cl2F2N7O5/c54-41-17-14-33(69-51(56)57)24-40(41)28-12-15-38-44(21-28)61-53(68)64(50(38)66)47-27-60-43(36-8-3-4-9-37(36)47)23-32-20-29(18-19-59-32)35-10-5-11-42(55)48(35)30-13-16-39-45(22-30)62-52(67)63(49(39)65)46-26-58-25-31-6-1-2-7-34(31)46/h1-22,24-27,51H,23H2,(H,61,68)(H,62,67)
InChIKeyLSNMHGIVTDLNJJ-UHFFFAOYSA-N
XLogP10.66
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.78
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione (CID 170772688) is 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(Cl)cccc3-c3ccnc(Cc4ncc(-n5c(=O)[nH]c6cc(-c7cc(OC(F)F)ccc7Cl)ccc6c5=O)c5ccccc45)c3)ccc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The InChIKey is LSNMHGIVTDLNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31Cl2F2N7O5/c54-41-17-14-33(69-51(56)57)24-40(41)28-12-15-38-44(21-28)61-53(68)64(50(38)66)47-27-60-43(36-8-3-4-9-37(36)47)23-32-20-29(18-19-59-32)35-10-5-11-42(55)48(35)30-13-16-39-45(22-30)62-52(67)63(49(39)65)46-26-58-25-31-6-1-2-7-34(31)46/h1-22,24-27,51H,23H2,(H,61,68)(H,62,67).
What are the key properties of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione has a molecular weight of 954.78 g/mol, XLogP of 10.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-[1-[[4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-2-pyridinyl]methyl]isoquinolin-4-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).