(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H25FN6O3 — CID 135846065

IUPAC(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1[nH]c(CNC2CCN(C[C@]3(O)Cn4c(=O)ccc5ncc(F)c3c54)CC2)nc2ccccc12
InChIInChI=1S/C25H25FN6O3/c26-17-11-28-19-5-6-21(33)32-14-25(35,22(17)23(19)32)13-31-9-7-15(8-10-31)27-12-20-29-18-4-2-1-3-16(18)24(34)30-20/h1-6,11,15,27,35H,7-10,12-14H2,(H,29,30,34)/t25-/m0/s1
InChIKeyAMNMBUQUTUQWLY-VWLOTQADSA-N
MW476.51 g/mol
LogP1.23
Rot. Bonds5

About (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 135846065) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID135846065
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1[nH]c(CNC2CCN(C[C@]3(O)Cn4c(=O)ccc5ncc(F)c3c54)CC2)nc2ccccc12
InChIInChI=1S/C25H25FN6O3/c26-17-11-28-19-5-6-21(33)32-14-25(35,22(17)23(19)32)13-31-9-7-15(8-10-31)27-12-20-29-18-4-2-1-3-16(18)24(34)30-20/h1-6,11,15,27,35H,7-10,12-14H2,(H,29,30,34)/t25-/m0/s1
InChIKeyAMNMBUQUTUQWLY-VWLOTQADSA-N
XLogP1.23
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597585
(3S)-3-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634200
3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634204
(3S)-10-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 25173191
3-[[4-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100764
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
CID 136991880
2-[(2-bicyclo[2.2.1]heptanylamino)methyl]-3H-quinazolin-4-one
CID 135996453
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136733737
2-[(2-fluoro-6-methylanilino)methyl]-3H-quinazolin-4-one
CID 136952939
2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
CID 137253178
2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 135846065) is (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1[nH]c(CNC2CCN(C[C@]3(O)Cn4c(=O)ccc5ncc(F)c3c54)CC2)nc2ccccc12.
What is the InChIKey of (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is AMNMBUQUTUQWLY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN6O3/c26-17-11-28-19-5-6-21(33)32-14-25(35,22(17)23(19)32)13-31-9-7-15(8-10-31)27-12-20-29-18-4-2-1-3-16(18)24(34)30-20/h1-6,11,15,27,35H,7-10,12-14H2,(H,29,30,34)/t25-/m0/s1.
What are the key properties of (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 476.51 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 135846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).