(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C19H23FN4O3 — CID 97374560

IUPAC(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(CN2CCOC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cn1
InChIInChI=1S/C19H23FN4O3/c1-22-9-15(8-21-22)10-23-6-7-26-14-19(12-23)13-24(18(25)11-27-19)17-4-2-16(20)3-5-17/h2-5,8-9H,6-7,10-14H2,1H3/t19-/m0/s1
InChIKeyBKJKTYAXQBAPMT-IBGZPJMESA-N
MW374.42 g/mol
LogP1.19
Rot. Bonds3

About (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 97374560) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID97374560
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(CN2CCOC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cn1
InChIInChI=1S/C19H23FN4O3/c1-22-9-15(8-21-22)10-23-6-7-26-14-19(12-23)13-24(18(25)11-27-19)17-4-2-16(20)3-5-17/h2-5,8-9H,6-7,10-14H2,1H3/t19-/m0/s1
InChIKeyBKJKTYAXQBAPMT-IBGZPJMESA-N
XLogP1.19
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 97374560) is (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cn1cc(CN2CCOC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cn1.
What is the InChIKey of (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is BKJKTYAXQBAPMT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-22-9-15(8-21-22)10-23-6-7-26-14-19(12-23)13-24(18(25)11-27-19)17-4-2-16(20)3-5-17/h2-5,8-9H,6-7,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 374.42 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 97374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).