2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C28H30FN7O2 — CID 157191542

IUPAC2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1NCC(C)(C)[C@@H]2O
InChIInChI=1S/C28H30FN7O2/c1-15-20(12-31-26-25(15)32-14-28(2,3)27(26)38)19-7-16-9-22(30-11-17(16)8-21(19)29)33-23-10-18-5-6-35(4)24(37)13-36(18)34-23/h7-12,27,32,38H,5-6,13-14H2,1-4H3,(H,30,33,34)/t27-/m1/s1
InChIKeyAPTGUNABBADSMN-HHHXNRCGSA-N
MW515.59 g/mol
LogP4.18
Rot. Bonds3

About 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 157191542) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID157191542
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1NCC(C)(C)[C@@H]2O
InChIInChI=1S/C28H30FN7O2/c1-15-20(12-31-26-25(15)32-14-28(2,3)27(26)38)19-7-16-9-22(30-11-17(16)8-21(19)29)33-23-10-18-5-6-35(4)24(37)13-36(18)34-23/h7-12,27,32,38H,5-6,13-14H2,1-4H3,(H,30,33,34)/t27-/m1/s1
InChIKeyAPTGUNABBADSMN-HHHXNRCGSA-N
XLogP4.18
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 157191542) is 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1NCC(C)(C)[C@@H]2O.
What is the InChIKey of 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is APTGUNABBADSMN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-15-20(12-31-26-25(15)32-14-28(2,3)27(26)38)19-7-16-9-22(30-11-17(16)8-21(19)29)33-23-10-18-5-6-35(4)24(37)13-36(18)34-23/h7-12,27,32,38H,5-6,13-14H2,1-4H3,(H,30,33,34)/t27-/m1/s1.
What are the key properties of 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 515.59 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-6-[(8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-5H-1,5-naphthyridin-3-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 157191542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).