(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

C27H38FN3O — CID 58991502

IUPAC(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
SMILESCCN(C)c1nc2c(c(C(C)C)n1)C(C)C([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C27H38FN3O/c1-9-31(8)27-29-25(15(2)3)24-19(7)23(17(5)12-16(4)13-18(6)32)22-14-20(28)10-11-21(22)26(24)30-27/h10-11,14-17,19,23H,9,12-13H2,1-8H3/t16-,17+,19?,23?/m1/s1
InChIKeyLCQSUYKHJHIOAP-RJESESQSSA-N
MW439.62 g/mol
LogP6.70
Rot. Bonds8

About (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (PubChem CID 58991502) has the molecular formula C27H38FN3O and a molecular weight of 439.62 g/mol. Its IUPAC name is (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
PubChem CID58991502
Molecular FormulaC27H38FN3O
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC Name(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
SMILESCCN(C)c1nc2c(c(C(C)C)n1)C(C)C([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C27H38FN3O/c1-9-31(8)27-29-25(15(2)3)24-19(7)23(17(5)12-16(4)13-18(6)32)22-14-20(28)10-11-21(22)26(24)30-27/h10-11,14-17,19,23H,9,12-13H2,1-8H3/t16-,17+,19?,23?/m1/s1
InChIKeyLCQSUYKHJHIOAP-RJESESQSSA-N
XLogP6.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The IUPAC name of (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (CID 58991502) is (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is CCN(C)c1nc2c(c(C(C)C)n1)C(C)C([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2.
What is the InChIKey of (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The InChIKey is LCQSUYKHJHIOAP-RJESESQSSA-N. The full InChI is InChI=1S/C27H38FN3O/c1-9-31(8)27-29-25(15(2)3)24-19(7)23(17(5)12-16(4)13-18(6)32)22-14-20(28)10-11-21(22)26(24)30-27/h10-11,14-17,19,23H,9,12-13H2,1-8H3/t16-,17+,19?,23?/m1/s1.
What are the key properties of (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
(4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one has a molecular weight of 439.62 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[ethyl(methyl)amino]-8-fluoro-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is sourced from PubChem (CID 58991502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).