(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

C29H27FN6O3 — CID 176836566

IUPAC(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4ccc5occc5n34)c3c2C(=O)N[C@@H]3F)ccc1C1CCOC1
InChIInChI=1S/C29H27FN6O3/c1-35(2)14-20-17(16-9-11-38-15-16)4-7-24(33-20)32-19-5-3-18(26-27(19)29(37)34-28(26)30)22-13-31-25-8-6-23-21(36(22)25)10-12-39-23/h3-8,10,12-13,16,28H,9,11,14-15H2,1-2H3,(H,32,33)(H,34,37)/t16?,28-/m0/s1
InChIKeyQXYIBQBPMSNMQP-HJLWYHJMSA-N
MW526.57 g/mol
LogP5.16
Rot. Bonds6

About (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836566) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836566
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4ccc5occc5n34)c3c2C(=O)N[C@@H]3F)ccc1C1CCOC1
InChIInChI=1S/C29H27FN6O3/c1-35(2)14-20-17(16-9-11-38-15-16)4-7-24(33-20)32-19-5-3-18(26-27(19)29(37)34-28(26)30)22-13-31-25-8-6-23-21(36(22)25)10-12-39-23/h3-8,10,12-13,16,28H,9,11,14-15H2,1-2H3,(H,32,33)(H,34,37)/t16?,28-/m0/s1
InChIKeyQXYIBQBPMSNMQP-HJLWYHJMSA-N
XLogP5.16
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

Serabelisib
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CID 71681410
(NZ)-N-[5-[[2-(furan-2-yl)imidazo[1,2-a]pyrazin-3-yl]amino]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 136192928
N-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenyl]furo[3,2-c]pyridin-4-amine
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N-ethyl-5-[2-methyl-8-[(3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156018731
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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (CID 176836566) is (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnc4ccc5occc5n34)c3c2C(=O)N[C@@H]3F)ccc1C1CCOC1.
What is the InChIKey of (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is QXYIBQBPMSNMQP-HJLWYHJMSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-35(2)14-20-17(16-9-11-38-15-16)4-7-24(33-20)32-19-5-3-18(26-27(19)29(37)34-28(26)30)22-13-31-25-8-6-23-21(36(22)25)10-12-39-23/h3-8,10,12-13,16,28H,9,11,14-15H2,1-2H3,(H,32,33)(H,34,37)/t16?,28-/m0/s1.
What are the key properties of (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
(3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 526.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-fluoro-4-(5-oxa-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).